N-[2-(dimethylamino)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 218949
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C21H28N2O5/c1-13-10-18(25)27-20-14-6-7-21(2,3)28-15(14)11-16(19(13)20)26-12-17(24)22-8-9-23(4)5/h10-11H,6-9,12H2,1-5H3,(H,22,24)
• InChIKey: MVAPHPPYHGBCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164274859
• PubChem CID: 16408885

理论计算性质

• Acid pKa: 14.840183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0257214
• LogD (pH = 7.4): 0.72278106
• Log P: 1.8623818
• 摩尔折射率: 106.5472 cm^3
• 极化性: 41.098854 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds